| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1ccnc1SCC[NH2+]C2CCN(CC2)c3cccc(c3)NS(=O)(=O)c4ccc(cc4)F |
| Molar mass | 490.17467 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09263 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.548863 |
| InChI | InChI=1/C23H29FN5O2S2/c1-28-15-11-26-23(28)32-16-12-25-19-9-13-29(14-10-19)21-4-2-3-20(17-21)27-33(30,31)22-7-5-18(24)6-8-22/h2-8,11,15,17,19,27H,9-10,12-14,16,25H2,1H3 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2203.432579 |
| Input SMILES | Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)[NH2+]CCSc1nccn1C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C23H29FN5O2S2/c1-28-15-11-26-23(28)32-16-12-25-19-9-13-29(14-10-19)21-4-2-3-20(17-21)27-33(30,31)22-7-5-18(24)6-8-22/h2-8,11,15,17,19,27H,9-10,12-14,16,25H2,1H3 |
| Total Energy | -2203.402834 |
| Entropy | 3.385880D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2203.40189 |
| Standard InChI Key | InChIKey=SGIPKJCUFLWFSS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1C=C[N][C]1SCC[NH2]C2CCN(CC2)[C]3[CH][CH][CH][C]([CH]3)N[S](=O)(=O)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][CH][C]([CH]1)[N@@]1CC[C@H](CC1)[NH2]CCS[C]1[N][CH]=C[N]1C |
| Gibbs energy | -2203.50284 |
| Thermal correction to Energy | 0.578609 |
| Thermal correction to Enthalpy | 0.579553 |
| Thermal correction to Gibbs energy | 0.478602 |
