| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccc(cc3)S(=O)(=O)N(CC)Cc4ccccc4)C1 |
| Molar mass | 527.17867 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.59438 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.592395 |
| InChI | InChI=1/C26H31N4O4S2/c1-3-29-15-14-21-22(17-29)35-26(23(21)24(27)31)28-25(32)19-10-12-20(13-11-19)36(33,34)30(4-2)16-18-8-6-5-7-9-18/h5-13,29H,3-4,14-17H2,1-2H3,(H2,27,31)(H,28,32)/f/h28H,27H2 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2314.057621 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1sc2c(c1C(=O)N)CC[NH+](C2)CC)Cc1ccccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H31N4O4S2/c1-3-29-15-14-21-22(17-29)35-26(23(21)24(27)31)28-25(32)19-10-12-20(13-11-19)36(33,34)30(4-2)16-18-8-6-5-7-9-18/h5-13,29H,3-4,14-17H2,1-2H3,(H2,27,31)(H,28,32) |
| Total Energy | -2314.02514 |
| Entropy | 3.466980D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2314.024196 |
| Standard InChI Key | InChIKey=HOEFTFASSRGZSN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(C[C]1[CH][CH][CH][CH][CH]1)[S]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)C(=O)N[C]3SC4=C(CC[NH](CC)C4)[C]3C(N)=O |
| SMILES | CCN([S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]1SC2=[C]([C]1C(=O)N)CC[NH](C2)CC)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2314.127564 |
| Thermal correction to Energy | 0.624876 |
| Thermal correction to Enthalpy | 0.62582 |
| Thermal correction to Gibbs energy | 0.522452 |
