| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=C)c1ccc(cc1)NC(=O)[C@H]2CC(=O)Nc3c2c(=O)[nH]c(n3)N4CCCC[C@@H]4C |
| Molar mass | 451.22195 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43603 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.555785 |
| InChI | InChI=1/C24H29N5O4/c1-4-33-15(3)16-8-10-17(11-9-16)25-22(31)18-13-19(30)26-21-20(18)23(32)28-24(27-21)29-12-6-5-7-14(29)2/h8-11,14,18H,3-7,12-13H2,1-2H3,(H,25,31)(H2,26,27,28,30,32)/t14-,18-/m0/s1/f/h25-26,28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1496.944218 |
| Input SMILES | CCOC(=C)c1ccc(cc1)NC(=O)[C@H]1CC(=O)Nc2c1c(=O)[nH]c(n2)N1CCCC[C@@H]1C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H29N5O4/c1-4-33-15(3)16-8-10-17(11-9-16)25-22(31)18-13-19(30)26-21-20(18)23(32)28-24(27-21)29-12-6-5-7-14(29)2/h8-11,14,18H,3-7,12-13H2,1-2H3,(H,25,31)(H2,26,27,28,30,32)/t14-,18-/m0/s1 |
| Total Energy | -1496.915989 |
| Entropy | 3.069026D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1496.915045 |
| Standard InChI Key | InChIKey=YYTSMKUZDQXSLX-KSSFIOAISA-N |
| Final Isomeric SMILES | CCOC(=C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H]2CC(=O)N[C]3[N][C](NC(=O)[C]23)N4CCCC[C@@H]4C |
| SMILES | CCOC(=C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H]1CC(=O)N[C]2[C]1[C](=O)N[C]([N]2)[N@@]1CCCC[C@@H]1C |
| Gibbs energy | -1497.006548 |
| Thermal correction to Energy | 0.584014 |
| Thermal correction to Enthalpy | 0.584958 |
| Thermal correction to Gibbs energy | 0.493456 |
