| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1nnc(n1Cc2ccccc2)SCC(=O)Nc3ccc(cc3)C(=O)N(CC)CC)[NH+](C)C |
| Molar mass | 509.26987 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56555 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.667921 |
| InChI | InChI=1/C27H37N6O2S/c1-6-23(31(4)5)25-29-30-27(33(25)18-20-12-10-9-11-13-20)36-19-24(34)28-22-16-14-21(15-17-22)26(35)32(7-2)8-3/h9-17,23,31H,6-8,18-19H2,1-5H3,(H,28,34)/t23-/m0/s1/f/h28H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1917.057217 |
| Input SMILES | CC[C@@H](c1nnc(n1Cc1ccccc1)SCC(=O)Nc1ccc(cc1)C(=O)N(CC)CC)[NH+](C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C27H37N6O2S/c1-6-23(31(4)5)25-29-30-27(33(25)18-20-12-10-9-11-13-20)36-19-24(34)28-22-16-14-21(15-17-22)26(35)32(7-2)8-3/h9-17,23,31H,6-8,18-19H2,1-5H3,(H,28,34)/t23-/m0/s1 |
| Total Energy | -1917.022173 |
| Entropy | 3.687741D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1917.021229 |
| Standard InChI Key | InChIKey=FOHOKOGXAYSBAD-QHCPKHFHSA-N |
| Final Isomeric SMILES | CC[C@@H]([C]1[N][N][C](SCC(=O)N[C]2[CH][CH][C]([CH][CH]2)C(=O)N(CC)CC)N1C[C]3[CH][CH][CH][CH][CH]3)[NH](C)C |
| SMILES | CC[C@@H]([C]1[N][N][C](N1C[C]1[CH][CH][CH][CH][CH]1)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)N(CC)CC)[NH](C)C |
| Gibbs energy | -1917.131179 |
| Thermal correction to Energy | 0.702965 |
| Thermal correction to Enthalpy | 0.703909 |
| Thermal correction to Gibbs energy | 0.593959 |
