| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CS(=O)(=O)N1CCCc2c1cc(cc2)NC(=O)C(=O)NCCc3ccc(cc3)S(=O)(=O)N |
| Molar mass | 480.11373 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0178 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.475345 |
| InChI | InChI=1/C20H24N4O6S2/c1-31(27,28)24-12-2-3-15-6-7-16(13-18(15)24)23-20(26)19(25)22-11-10-14-4-8-17(9-5-14)32(21,29)30/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)(H2,21,29,30)/f/h22-23H,21H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2232.765461 |
| Input SMILES | O=C(C(=O)Nc1ccc2c(c1)N(CCC2)S(=O)(=O)C)NCCc1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 536 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C20H24N4O6S2/c1-31(27,28)24-12-2-3-15-6-7-16(13-18(15)24)23-20(26)19(25)22-11-10-14-4-8-17(9-5-14)32(21,29)30/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)(H2,21,29,30) |
| Total Energy | -2232.736606 |
| Entropy | 3.254201D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2232.735662 |
| Standard InChI Key | InChIKey=QYRNMISWBJMBJW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[S](=O)(=O)N1CCC[C]2[CH][CH][C]([CH][C]12)NC(=O)C(=O)NCC[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O |
| SMILES | O=[C]([NH]CC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)[C]([NH][C]1[CH][CH][C]2[C]([CH]1)N(CCC2)S(=O)(=O)C)=O |
| Gibbs energy | -2232.832686 |
| Thermal correction to Energy | 0.5042 |
| Thermal correction to Enthalpy | 0.505144 |
| Thermal correction to Gibbs energy | 0.408119 |
