| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1CCNC(=O)NNC(=O)c2cc([nH]n2)c3ccccc3)C)C(C)(C)C |
| Molar mass | 433.24778 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69589 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.57081 |
| InChI | InChI=1/C25H31N5O2/c1-16-13-19(25(3,4)5)14-17(2)20(16)11-12-26-24(32)30-29-23(31)22-15-21(27-28-22)18-9-7-6-8-10-18/h6-10,13-15H,11-12H2,1-5H3,(H,27,28)(H,29,31)(H2,26,30,32)/f/h26-27,29-30H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1386.175694 |
| Input SMILES | O=C(NNC(=O)c1n[nH]c(c1)c1ccccc1)NCCc1c(C)cc(cc1C)C(C)(C)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H31N5O2/c1-16-13-19(25(3,4)5)14-17(2)20(16)11-12-26-24(32)30-29-23(31)22-15-21(27-28-22)18-9-7-6-8-10-18/h6-10,13-15H,11-12H2,1-5H3,(H,27,28)(H,29,31)(H2,26,30,32) |
| Total Energy | -1386.146105 |
| Entropy | 3.218145D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1386.145161 |
| Standard InChI Key | InChIKey=WTBNDUXNSCADKS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][C](C)[C]1CCNC(=O)NNC(=O)[C]2[CH][C](N[N]2)[C]3[CH][CH][CH][CH][CH]3)C(C)(C)C |
| SMILES | O=C(NNC(=O)[C]1[N][NH][C]([CH]1)[C]1[CH][CH][CH][CH][CH]1)NCC[C]1[C]([CH][C]([CH][C]1C)C(C)(C)C)C |
| Gibbs energy | -1386.24111 |
| Thermal correction to Energy | 0.600399 |
| Thermal correction to Enthalpy | 0.601343 |
| Thermal correction to Gibbs energy | 0.505394 |
