| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2nc3ccc(cc3n2)NC(=S)NC(=O)CC45CC6CC(C4)CC(C6)C5 |
| Molar mass | 445.19363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.93969 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.527774 |
| InChI | InChI=1/C25H27N5OS/c31-23(15-25-12-16-8-17(13-25)10-18(9-16)14-25)27-24(32)26-19-6-7-21-22(11-19)29-30(28-21)20-4-2-1-3-5-20/h1-7,11,16-18H,8-10,12-15H2,(H2,26,27,31,32)/t16-,17+,18-,25-/f/h26-27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1706.522485 |
| Input SMILES | O=C(CC12CC3CC(C2)CC(C1)C3)NC(=S)Nc1ccc2c(c1)nn(n2)c1ccccc1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H27N5OS/c31-23(15-25-12-16-8-17(13-25)10-18(9-16)14-25)27-24(32)26-19-6-7-21-22(11-19)29-30(28-21)20-4-2-1-3-5-20/h1-7,11,16-18H,8-10,12-15H2,(H2,26,27,31,32)/t16-,17+,18-,25- |
| Total Energy | -1706.498303 |
| Entropy | 2.827671D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1706.497359 |
| Standard InChI Key | InChIKey=NBFLZARYEXYSEM-BLEMRMKPSA-N |
| Final Isomeric SMILES | O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NC4=C[C]5[N]N([N][C]5C=C4)[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | O=C(C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC(=S)N[C]1[CH]=[CH][C]2[C]([CH]=1)[N][N@]([N]2)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1706.581666 |
| Thermal correction to Energy | 0.551955 |
| Thermal correction to Enthalpy | 0.5529 |
| Thermal correction to Gibbs energy | 0.468593 |
