| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc2c1nc(s2)N(C[C@H]3CCCO3)C(=O)CCS(=O)(=O)Cc4ccccc4 |
| Molar mass | 474.12832 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19685 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.500952 |
| InChI | InChI=1/C23H26N2O5S2/c1-29-19-10-5-11-20-22(19)24-23(31-20)25(15-18-9-6-13-30-18)21(26)12-14-32(27,28)16-17-7-3-2-4-8-17/h2-5,7-8,10-11,18H,6,9,12-16H2,1H3/t18-/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2163.766547 |
| Input SMILES | COc1cccc2c1nc(s2)N(C(=O)CCS(=O)(=O)Cc1ccccc1)C[C@H]1CCCO1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H26N2O5S2/c1-29-19-10-5-11-20-22(19)24-23(31-20)25(15-18-9-6-13-30-18)21(26)12-14-32(27,28)16-17-7-3-2-4-8-17/h2-5,7-8,10-11,18H,6,9,12-16H2,1H3/t18-/m1/s1 |
| Total Energy | -2163.737835 |
| Entropy | 3.272178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2163.736891 |
| Standard InChI Key | InChIKey=NGFIQEZATBRDLM-GOSISDBHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]2SC(=N[C]12)N(C[C@H]3CCCO3)C(=O)CC[S]([O])([O])C[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CO[C]1[CH][CH][CH][C]2[C]1N=C(S2)N(C(=O)CC[S]([O])([O])C[C]1[CH][CH][CH][CH][CH]1)C[C@H]1CCCO1 |
| Gibbs energy | -2163.834451 |
| Thermal correction to Energy | 0.529664 |
| Thermal correction to Enthalpy | 0.530608 |
| Thermal correction to Gibbs energy | 0.433048 |
