| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@]1(C(=O)N(C(=O)N1)NC(=O)C(=O)c2c(nn(c2C)c3ccccc3)C)c4ccccc4 |
| Molar mass | 445.175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.34433 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.476551 |
| InChI | InChI=1/C24H23N5O4/c1-4-24(17-11-7-5-8-12-17)22(32)29(23(33)25-24)27-21(31)20(30)19-15(2)26-28(16(19)3)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3,(H,25,33)(H,27,31)/t24-/m1/s1/f/h25,27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1493.481554 |
| Input SMILES | CC[C@@]1(NC(=O)N(C1=O)NC(=O)C(=O)c1c(C)nn(c1C)c1ccccc1)c1ccccc1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C24H23N5O4/c1-4-24(17-11-7-5-8-12-17)22(32)29(23(33)25-24)27-21(31)20(30)19-15(2)26-28(16(19)3)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3,(H,25,33)(H,27,31)/t24-/m1/s1 |
| Total Energy | -1493.453323 |
| Entropy | 3.103673D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1493.452379 |
| Standard InChI Key | InChIKey=BQZSSRXYHZJJLM-XMMPIXPASA-N |
| Final Isomeric SMILES | CC[C@@]1(NC(=O)N(NC(=O)C(=O)[C]2[C](C)[N]N([C]3[CH][CH][CH][CH][CH]3)[C]2C)C1=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CC[C@@]1(NC(=O)N(C1=O)NC(=O)C(=O)[C]1[C]([N][N@@]([C]1C)[C]1[CH][CH][CH][CH][CH]1)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1493.544915 |
| Thermal correction to Energy | 0.504782 |
| Thermal correction to Enthalpy | 0.505726 |
| Thermal correction to Gibbs energy | 0.41319 |
