| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)S(=O)(=O)N/[NH+]=c\2/c(cc3ccccc3o2)c4nc(no4)c5ccc(cc5)OC |
| Molar mass | 523.29542 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.75903 |
| Number of basis functions | 630 |
| Zero Point Vibrational Energy | 0.744816 |
| InChI | InChI=1/C26H46N4O5S/c1-16-8-13-21(14-17(16)2)36(31,32)30-28-26-22(15-19-6-4-5-7-23(19)34-26)25-27-24(29-35-25)18-9-11-20(33-3)12-10-18/h16-23,25-26,28,30H,4-15H2,1-3H3,(H,27,29)/t16-,17+,18-,19-,20-,21-,22-,23+,25-,26+/m0/s1/f/h27H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -1998.172586 |
| Input SMILES | COc1ccc(cc1)c1noc(n1)c1cc2ccccc2o/c/1=[NH+]\NS(=O)(=O)c1ccc(c(c1)C)C |
| Number of orbitals | 630 |
| Number of virtual orbitals | 489 |
| Standard InChI | InChI=1S/C26H46N4O5S/c1-16-8-13-21(14-17(16)2)36(31,32)30-28-26-22(15-19-6-4-5-7-23(19)34-26)25-27-24(29-35-25)18-9-11-20(33-3)12-10-18/h16-23,25-26,28,30H,4-15H2,1-3H3,(H,27,29)/t16-,17+,18-,19-,20-,21-,22-,23+,25-,26+/m0/s1 |
| Total Energy | -1998.139369 |
| Entropy | 3.495958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1998.138424 |
| Standard InChI Key | InChIKey=NASMVQTWPSROQD-SNMDHVGZSA-N |
| Final Isomeric SMILES | CO[C@@H]1CC[C@H](CC1)C2=NO[C@H](N2)[C@@H]3C[C@@H]4CCCC[C@H]4O[C@H]3NN[S](=O)(=O)[C@H]5CC[C@H](C)[C@H](C)C5 |
| SMILES | CO[C@@H]1CC[C@H](CC1)C1=NO[C@H](N1)[C@@H]1C[C@@H]2CCCC[C@H]2O[C@H]1NNS(=O)(=O)[C@H]1CC[C@@H]([C@@H](C1)C)C |
| Gibbs energy | -1998.242656 |
| Thermal correction to Energy | 0.778034 |
| Thermal correction to Enthalpy | 0.778978 |
| Thermal correction to Gibbs energy | 0.674746 |
