| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccccc1C(C)C)Sc2nnnn2c3ccc(cc3)C(C)C |
| Molar mass | 409.19363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81808 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.497059 |
| InChI | InChI=1/C22H27N5OS/c1-14(2)17-10-12-18(13-11-17)27-22(24-25-26-27)29-16(5)21(28)23-20-9-7-6-8-19(20)15(3)4/h6-16H,1-5H3,(H,23,28)/t16-/m1/s1/f/h23H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1592.912212 |
| Input SMILES | O=C([C@H](Sc1nnnn1c1ccc(cc1)C(C)C)C)Nc1ccccc1C(C)C |
| Number of orbitals | 493 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C22H27N5OS/c1-14(2)17-10-12-18(13-11-17)27-22(24-25-26-27)29-16(5)21(28)23-20-9-7-6-8-19(20)15(3)4/h6-16H,1-5H3,(H,23,28)/t16-/m1/s1 |
| Total Energy | -1592.884925 |
| Entropy | 3.099380D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1592.883981 |
| Standard InChI Key | InChIKey=WPNKSBMRATUEFX-MRXNPFEDSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)N2[N][N][N][C]2S[C@H](C)C(=O)N[C]3[CH][CH][CH][CH][C]3C(C)C |
| SMILES | O=C([C@H](S[C]1[N][N][N][N@@]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)C)N[C]1[CH][CH][CH][CH][C]1C(C)C |
| Gibbs energy | -1592.976389 |
| Thermal correction to Energy | 0.524347 |
| Thermal correction to Enthalpy | 0.525291 |
| Thermal correction to Gibbs energy | 0.432883 |
