| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1cc(c(n1)C)CN/C(=N/C(=O)c2ccc(cc2)C(C)(C)C)/Nc3ccccc3C |
| Molar mass | 445.28416 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.27005 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.624721 |
| InChI | InChI=1/C27H35N5O/c1-7-16-32-18-22(20(3)31-32)17-28-26(29-24-11-9-8-10-19(24)2)30-25(33)21-12-14-23(15-13-21)27(4,5)6/h8-15,18H,7,16-17H2,1-6H3,(H2,28,29,30,33)/f/h28-29H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1389.331053 |
| Input SMILES | CCCn1cc(c(n1)C)CN/C(=N/C(=O)c1ccc(cc1)C(C)(C)C)/Nc1ccccc1C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C27H35N5O/c1-7-16-32-18-22(20(3)31-32)17-28-26(29-24-11-9-8-10-19(24)2)30-25(33)21-12-14-23(15-13-21)27(4,5)6/h8-15,18H,7,16-17H2,1-6H3,(H2,28,29,30,33) |
| Total Energy | -1389.299446 |
| Entropy | 3.395707D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1389.298502 |
| Standard InChI Key | InChIKey=VWLDXQOXYHZYKU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1[CH][C](CN[C]([N]C(=O)[C]2[CH][CH][C]([CH][CH]2)C(C)(C)C)N[C]3[CH][CH][CH][CH][C]3C)[C](C)[N]1 |
| SMILES | CCC[N]1[CH][C]([C]([N]1)C)CN[C]([NH][C]1[CH][CH][CH][CH][C]1C)[N][C](=O)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -1389.399745 |
| Thermal correction to Energy | 0.656328 |
| Thermal correction to Enthalpy | 0.657273 |
| Thermal correction to Gibbs energy | 0.556029 |
