| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)n2c3c(cn2)c(=O)n(cn3)CC(=O)N[C@H]4CCS(=O)(=O)C4)C |
| Molar mass | 415.13143 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12311 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.426415 |
| InChI | InChI=1/C19H21N5O4S/c1-12-5-13(2)7-15(6-12)24-18-16(8-21-24)19(26)23(11-20-18)9-17(25)22-14-3-4-29(27,28)10-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,22,25)/t14-/m0/s1/f/h22H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1700.473683 |
| Input SMILES | O=C(Cn1cnc2c(c1=O)cnn2c1cc(C)cc(c1)C)N[C@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 481 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C19H21N5O4S/c1-12-5-13(2)7-15(6-12)24-18-16(8-21-24)19(26)23(11-20-18)9-17(25)22-14-3-4-29(27,28)10-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,22,25)/t14-/m0/s1 |
| Total Energy | -1700.448853 |
| Entropy | 2.930773D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1700.447909 |
| Standard InChI Key | InChIKey=UENCGCLSCSVFOV-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)N2[N][CH][C]3[C]2N=CN(CC(=O)N[C@H]4CC[S](=O)(=O)C4)C3=O |
| SMILES | O=C(CN1C=N[C]2[C]([C]1=O)[CH][N][N@@]2[C]1[CH][C]([CH][C]([CH]1)C)C)N[C@H]1CCS(=O)(=O)C1 |
| Gibbs energy | -1700.53529 |
| Thermal correction to Energy | 0.451245 |
| Thermal correction to Enthalpy | 0.452189 |
| Thermal correction to Gibbs energy | 0.364808 |
