| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)N1CCNC1=O)Sc2nnc(n2c3ccccc3)c4ccc(cc4)C(C)(C)C |
| Molar mass | 449.18855 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1408 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.518302 |
| InChI | InChI=1/C24H27N5O2S/c1-16(21(30)28-15-14-25-22(28)31)32-23-27-26-20(29(23)19-8-6-5-7-9-19)17-10-12-18(13-11-17)24(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,25,31)/t16-/m0/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1743.558586 |
| Input SMILES | C[C@@H](C(=O)N1CCNC1=O)Sc1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H27N5O2S/c1-16(21(30)28-15-14-25-22(28)31)32-23-27-26-20(29(23)19-8-6-5-7-9-19)17-10-12-18(13-11-17)24(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,25,31)/t16-/m0/s1 |
| Total Energy | -1743.530295 |
| Entropy | 3.100319D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1743.529351 |
| Standard InChI Key | InChIKey=OVTFFOXHPJXXPZ-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C@H](S[C]1[N][N][C]([C]2[CH][CH][C]([CH][CH]2)C(C)(C)C)N1[C]3[CH][CH][CH][CH][CH]3)C(=O)N4CCNC4=O |
| SMILES | C[C@@H](C(=O)N1CCNC1=O)S[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -1743.621787 |
| Thermal correction to Energy | 0.546593 |
| Thermal correction to Enthalpy | 0.547537 |
| Thermal correction to Gibbs energy | 0.455101 |
