| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N2C[C@@H](Oc3c2cccc3)C(=O)NCc4ccc(cc4)n5cc[nH+]c5C |
| Molar mass | 503.1753 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19167 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.544784 |
| InChI | InChI=1/C27H27N4O4S/c1-19-7-13-23(14-8-19)36(33,34)31-18-26(35-25-6-4-3-5-24(25)31)27(32)29-17-21-9-11-22(12-10-21)30-16-15-28-20(30)2/h3-16,26,28H,17-18H2,1-2H3,(H,29,32)/t26-/m1/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1952.145604 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)N1C[C@@H](Oc2c1cccc2)C(=O)NCc1ccc(cc1)n1cc[nH+]c1C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H27N4O4S/c1-19-7-13-23(14-8-19)36(33,34)31-18-26(35-25-6-4-3-5-24(25)31)27(32)29-17-21-9-11-22(12-10-21)30-16-15-28-20(30)2/h3-16,26,28H,17-18H2,1-2H3,(H,29,32)/t26-/m1/s1 |
| Total Energy | -1952.115514 |
| Entropy | 3.377059D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1952.11457 |
| Standard InChI Key | InChIKey=XWGJULNDNROJHO-AREMUKBSSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2C[C@@H](O[C]3[CH][CH][CH][CH][C]23)C(=O)NC[C]4[CH][CH][C]([CH][CH]4)N5C=CN[C]5C |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1C[C@@H](O[C]2[C]1[CH][CH][CH][CH]2)C(=O)NC[C]1[CH][CH][C]([CH][CH]1)[N]1[C]([NH]C=C1)C |
| Gibbs energy | -1952.215257 |
| Thermal correction to Energy | 0.574874 |
| Thermal correction to Enthalpy | 0.575818 |
| Thermal correction to Gibbs energy | 0.475131 |
