| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC3(CC2)C(=[NH+]CCN3)NCc4ccc(cc4)OC)C |
| Molar mass | 471.24299 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08828 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.627549 |
| InChI | InChI=1/C25H35N4O3S/c1-18-15-19(2)23(20(3)16-18)33(30,31)29-13-9-25(10-14-29)24(26-11-12-28-25)27-17-21-5-7-22(32-4)8-6-21/h5-8,15-16,26-28H,9-14,17H2,1-4H3 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1806.085777 |
| Input SMILES | COc1ccc(cc1)CNC1=[NH+]CCNC21CCN(CC2)S(=O)(=O)c1c(C)cc(cc1C)C |
| Number of orbitals | 569 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C25H35N4O3S/c1-18-15-19(2)23(20(3)16-18)33(30,31)29-13-9-25(10-14-29)24(26-11-12-28-25)27-17-21-5-7-22(32-4)8-6-21/h5-8,15-16,26-28H,9-14,17H2,1-4H3 |
| Total Energy | -1806.055576 |
| Entropy | 3.222271D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1806.054631 |
| Standard InChI Key | InChIKey=QKQZYPUWYSBXAM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CN[C]2NCCNC23CCN(CC3)[S]([O])([O])[C]4[C](C)[CH][C](C)[CH][C]4C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C[NH][C]1[NH]CCN[C@@]21CCN(CC2)[S]([O])([O])[C]1[C]([CH][C]([CH][C]1C)C)C |
| Gibbs energy | -1806.150703 |
| Thermal correction to Energy | 0.65775 |
| Thermal correction to Enthalpy | 0.658695 |
| Thermal correction to Gibbs energy | 0.562623 |
