| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1NC(=O)CCn3cnc4c(c3=O)c5c(s4)CCCC5)OC6(O2)CCCC6 |
| Molar mass | 451.15658 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.39385 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.4983 |
| InChI | InChI=1/C24H25N3O4S/c28-20(26-15-7-8-17-18(13-15)31-24(30-17)10-3-4-11-24)9-12-27-14-25-22-21(23(27)29)16-5-1-2-6-19(16)32-22/h7-8,13-14H,1-6,9-12H2,(H,26,28)/f/h26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1783.264037 |
| Input SMILES | O=C(Nc1ccc2c(c1)OC1(O2)CCCC1)CCn1cnc2c(c1=O)c1CCCCc1s2 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H25N3O4S/c28-20(26-15-7-8-17-18(13-15)31-24(30-17)10-3-4-11-24)9-12-27-14-25-22-21(23(27)29)16-5-1-2-6-19(16)32-22/h7-8,13-14H,1-6,9-12H2,(H,26,28) |
| Total Energy | -1783.238196 |
| Entropy | 3.048700D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1783.237251 |
| Standard InChI Key | InChIKey=FVSSDABWSUJRLR-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CCN1C=N[C]2SC3=C(CCCC3)[C]2C1=O)N[C]4[CH][CH][C]5OC6(CCCC6)O[C]5[CH]4 |
| SMILES | O=C(N[C]1[CH][CH][C]2[C]([CH]1)OC1(O2)CCCC1)CCN1C=N[C]2[C]([C]3=C(S2)CCCC3)C1=O |
| Gibbs energy | -1783.328148 |
| Thermal correction to Energy | 0.524141 |
| Thermal correction to Enthalpy | 0.525085 |
| Thermal correction to Gibbs energy | 0.434188 |
