| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CNC2=[NH+]CCNC23CCN(CC3)S(=O)(=O)c4ccc(cc4)C(C)C |
| Molar mass | 455.24807 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3144 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.622505 |
| InChI | InChI=1/C25H35N4O2S/c1-19(2)22-8-10-23(11-9-22)32(30,31)29-16-12-25(13-17-29)24(26-14-15-28-25)27-18-21-6-4-20(3)5-7-21/h4-11,19,26-28H,12-18H2,1-3H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1731.253857 |
| Input SMILES | Cc1ccc(cc1)CNC1=[NH+]CCNC21CCN(CC2)S(=O)(=O)c1ccc(cc1)C(C)C |
| Number of orbitals | 554 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C25H35N4O2S/c1-19(2)22-8-10-23(11-9-22)32(30,31)29-16-12-25(13-17-29)24(26-14-15-28-25)27-18-21-6-4-20(3)5-7-21/h4-11,19,26-28H,12-18H2,1-3H3 |
| Total Energy | -1731.22472 |
| Entropy | 3.202046D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1731.223776 |
| Standard InChI Key | InChIKey=GWSWWSAWRMDELC-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN[C]2NCCNC23CCN(CC3)[S](=O)(=O)[C]4[CH][CH][C]([CH][CH]4)C(C)C |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)C[NH][C]1[NH]CCN[C@@]21CCN(CC2)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1731.319245 |
| Thermal correction to Energy | 0.651643 |
| Thermal correction to Enthalpy | 0.652587 |
| Thermal correction to Gibbs energy | 0.557118 |
