| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(c(c(=O)n(c1=O)C)c2c3c([nH]c2c4ccc(cc4)C5CCCCC5)n(c(=O)n(c3=O)C)C)N |
| Molar mass | 490.23285 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74215 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.586504 |
| InChI | InChI=1/C26H34N6O4/c1-29-21(27)18(23(33)31(3)25(29)35)17-19-22(30(2)26(36)32(4)24(19)34)28-20(17)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h10-14,18-19,21-22,28H,5-9,27H2,1-4H3/t18-,19+,21+,22-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1627.726786 |
| Input SMILES | O=c1c2c(c([nH]c2n(c(=O)n1C)C)c1ccc(cc1)C1CCCCC1)c1c(N)n(C)c(=O)n(c1=O)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C26H34N6O4/c1-29-21(27)18(23(33)31(3)25(29)35)17-19-22(30(2)26(36)32(4)24(19)34)28-20(17)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h10-14,18-19,21-22,28H,5-9,27H2,1-4H3/t18-,19+,21+,22-/m1/s1 |
| Total Energy | -1627.695171 |
| Entropy | 3.290927D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1627.694227 |
| Standard InChI Key | InChIKey=BJZRBZHDSQWXRL-XMGTWHOFSA-N |
| Final Isomeric SMILES | CN1[C@H](N)[C@H](C(=O)N(C)C1=O)C2=C(N[C@H]3[C@H]2C(=O)N(C)C(=O)N3C)c4ccc(cc4)C5CCCCC5 |
| SMILES | O=C1N(C)[C@H]2NC(=C([C@@H]2C(=O)N1C)[C@@H]1[C@@H](N)N(C)C(=O)N(C1=O)C)c1ccc(cc1)C1CCCCC1 |
| Gibbs energy | -1627.792346 |
| Thermal correction to Energy | 0.618119 |
| Thermal correction to Enthalpy | 0.619063 |
| Thermal correction to Gibbs energy | 0.520945 |
