| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2cc(c(nc2c1)O)[C@H](c3nnnn3C4CCCC4)[NH+](Cc5ccco5)Cc6cccs6 |
| Molar mass | 501.20727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42841 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.574572 |
| InChI | InChI=1/C27H29N6O2S/c1-18-10-11-19-15-23(27(34)28-24(19)14-18)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4-5,8-15,20,25,32H,2-3,6-7,16-17H2,1H3,(H,28,34)/t25-/m1/s1/f/h34H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1912.413453 |
| Input SMILES | Cc1ccc2c(c1)nc(c(c2)[C@H](c1nnnn1C1CCCC1)[NH+](Cc1cccs1)Cc1ccco1)O |
| Number of orbitals | 602 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H29N6O2S/c1-18-10-11-19-15-23(27(34)28-24(19)14-18)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4-5,8-15,20,25,32H,2-3,6-7,16-17H2,1H3,(H,28,34)/t25-/m1/s1 |
| Total Energy | -1912.383848 |
| Entropy | 3.261613D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1912.382904 |
| Standard InChI Key | InChIKey=MXUCILMHDZAADY-RUZDIDTESA-N |
| Final Isomeric SMILES | CC1=C[C]2[N][C](O)[C]([CH][C]2C=C1)[C@H]([C]3[N][N][N]N3C4CCCC4)[NH](Cc5occc5)Cc6sccc6 |
| SMILES | C[C]1[CH]=[CH][C]2[C]([CH]=1)[N][C]([C]([CH]2)[C@H]([C]1[N][N][N][N@]1C1CCCC1)[NH](CC1=[CH][CH]=[CH]S1)CC1=[CH][CH]=CO1)O |
| Gibbs energy | -1912.480149 |
| Thermal correction to Energy | 0.604176 |
| Thermal correction to Enthalpy | 0.605121 |
| Thermal correction to Gibbs energy | 0.507876 |
