| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc5ccc(N4CCN(c3ccc(S(=O)(=O)C2(C(=O)NO)CCN(C1CC1)CC2)cc3)CC4)cc5 |
| Molar mass | 514.22499 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98923 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.630816 |
| InChI | InChI=1/C26H34N4O5S/c1-35-23-8-4-21(5-9-23)29-16-18-30(19-17-29)22-6-10-24(11-7-22)36(33,34)26(25(31)27-32)12-14-28(15-13-26)20-2-3-20/h4-11,20,32H,2-3,12-19H2,1H3,(H,27,31)/f/h27H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1993.155441 |
| Input SMILES | ONC(=O)C1(CCN(CC1)C1CC1)S(=O)(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC |
| Number of orbitals | 612 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C26H34N4O5S/c1-35-23-8-4-21(5-9-23)29-16-18-30(19-17-29)22-6-10-24(11-7-22)36(33,34)26(25(31)27-32)12-14-28(15-13-26)20-2-3-20/h4-11,20,32H,2-3,12-19H2,1H3,(H,27,31) |
| Total Energy | -1993.124662 |
| Entropy | 3.235720D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1993.123718 |
| Standard InChI Key | InChIKey=HMVRHAWMVBUIKM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2CCN(CC2)[C]3[CH][CH][C]([CH][CH]3)[S]([O])([O])C4(CCN(CC4)C5CC5)C(=O)NO |
| SMILES | ONC(=O)[C@@]1(CC[N@@](CC1)C1CC1)[S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)[N@@]1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)OC |
| Gibbs energy | -1993.220191 |
| Thermal correction to Energy | 0.661594 |
| Thermal correction to Enthalpy | 0.662539 |
| Thermal correction to Gibbs energy | 0.566066 |
