| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccnc(n1)SCCCn2c3c(=O)[nH]c(=O)n(c3nc2N4CCCCC4)C |
| Molar mass | 415.17905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.18705 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.478595 |
| InChI | InChI=1/C19H25N7O2S/c1-13-7-8-20-17(21-13)29-12-6-11-26-14-15(24(2)19(28)23-16(14)27)22-18(26)25-9-4-3-5-10-25/h7-8H,3-6,9-12H2,1-2H3,(H,23,27,28)/f/h23H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1662.037498 |
| Input SMILES | Cc1ccnc(n1)SCCCn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCCCC1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C19H25N7O2S/c1-13-7-8-20-17(21-13)29-12-6-11-26-14-15(24(2)19(28)23-16(14)27)22-18(26)25-9-4-3-5-10-25/h7-8H,3-6,9-12H2,1-2H3,(H,23,27,28) |
| Total Energy | -1662.011468 |
| Entropy | 2.962737D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1662.010523 |
| Standard InChI Key | InChIKey=VAYDNWMYVXKGAF-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][N][C]([N]1)SCCCN2[C]([N][C]3[C]2C(=O)NC(=O)N3C)N4CCCCC4 |
| SMILES | O=C1NC(=O)[C]2[C]([N][C]([N]2CCCS[C]2[N][CH][CH][C]([N]2)C)N2CCCCC2)N1C |
| Gibbs energy | -1662.098857 |
| Thermal correction to Energy | 0.504625 |
| Thermal correction to Enthalpy | 0.505569 |
| Thermal correction to Gibbs energy | 0.417236 |
