| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H]2CC(=O)NCCN2C(=O)CCn3cnc4c(c3=O)c5c(s4)CCCC5 |
| Molar mass | 450.17256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84174 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.513234 |
| InChI | InChI=1/C24H26N4O3S/c29-20-14-18(16-6-2-1-3-7-16)28(13-11-25-20)21(30)10-12-27-15-26-23-22(24(27)31)17-8-4-5-9-19(17)32-23/h1-3,6-7,15,18H,4-5,8-14H2,(H,25,29)/t18-/m0/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1763.42644 |
| Input SMILES | O=C1NCCN([C@@H](C1)c1ccccc1)C(=O)CCn1cnc2c(c1=O)c1CCCCc1s2 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H26N4O3S/c29-20-14-18(16-6-2-1-3-7-16)28(13-11-25-20)21(30)10-12-27-15-26-23-22(24(27)31)17-8-4-5-9-19(17)32-23/h1-3,6-7,15,18H,4-5,8-14H2,(H,25,29)/t18-/m0/s1 |
| Total Energy | -1763.400354 |
| Entropy | 2.973839D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1763.399409 |
| Standard InChI Key | InChIKey=GZUJAFKERYMJKB-SFHVURJKSA-N |
| Final Isomeric SMILES | O=C1C[C@@H]([C]2[CH][CH][CH][CH][CH]2)N(CCN1)C(=O)CCN3C=N[C]4SC5=C(CCCC5)[C]4C3=O |
| SMILES | O=C1NCCN([C@@H](C1)[C]1[CH][CH][CH][CH][CH]1)C(=O)CCN1C=N[C]2[C]([C]3=C(S2)CCCC3)C1=O |
| Gibbs energy | -1763.488074 |
| Thermal correction to Energy | 0.53932 |
| Thermal correction to Enthalpy | 0.540265 |
| Thermal correction to Gibbs energy | 0.4516 |
