| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCN(CC1)c2nc3ccc(cc3s2)OC(=O)c4ccc(cc4)S(=O)(=O)N(CC=C)CC=C |
| Molar mass | 527.17867 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06107 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.589752 |
| InChI | InChI=1/C26H31N4O4S2/c1-4-13-30(14-5-2)36(32,33)22-10-7-20(8-11-22)25(31)34-21-9-12-23-24(19-21)35-26(27-23)29-17-15-28(6-3)16-18-29/h4-5,7-12,19,28H,1-2,6,13-18H2,3H3 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2313.99362 |
| Input SMILES | C=CCN(S(=O)(=O)c1ccc(cc1)C(=O)Oc1ccc2c(c1)sc(n2)N1CC[NH+](CC1)CC)CC=C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H31N4O4S2/c1-4-13-30(14-5-2)36(32,33)22-10-7-20(8-11-22)25(31)34-21-9-12-23-24(19-21)35-26(27-23)29-17-15-28(6-3)16-18-29/h4-5,7-12,19,28H,1-2,6,13-18H2,3H3 |
| Total Energy | -2313.960944 |
| Entropy | 3.559819D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2313.96 |
| Standard InChI Key | InChIKey=DEHFXEIALLQXAT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH]1CCN(CC1)c2sc3cc(OC(=O)c4ccc(cc4)[S](=O)(=O)N(CC=C)CC=C)ccc3n2 |
| SMILES | C=CCN(S(=O)(=O)c1ccc(cc1)C(=O)Oc1ccc2c(c1)sc(n2)N1CC[NH](CC1)CC)CC=C |
| Gibbs energy | -2314.066136 |
| Thermal correction to Energy | 0.622429 |
| Thermal correction to Enthalpy | 0.623373 |
| Thermal correction to Gibbs energy | 0.517237 |
