| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c2ccccc2n(c1=O)CC(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C |
| Molar mass | 450.19032 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.171 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.514682 |
| InChI | InChI=1/C24H26N4O5/c1-4-13-26-18-11-7-8-12-19(18)27(23(26)32)14-21(30)33-15-20(29)28-17-10-6-5-9-16(17)25-22(31)24(28,2)3/h5-12H,4,13-15H2,1-3H3,(H,25,31)/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1515.657281 |
| Input SMILES | CCCn1c(=O)n(c2c1cccc2)CC(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H26N4O5/c1-4-13-26-18-11-7-8-12-19(18)27(23(26)32)14-21(30)33-15-20(29)28-17-10-6-5-9-16(17)25-22(31)24(28,2)3/h5-12H,4,13-15H2,1-3H3,(H,25,31) |
| Total Energy | -1515.628799 |
| Entropy | 3.205937D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1515.627855 |
| Standard InChI Key | InChIKey=GVEYMQDTEQTRQV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1[C]2[CH][CH][CH][CH][C]2N(CC(=O)OCC(=O)N3[C]4[CH][CH][CH][CH][C]4NC(=O)C3(C)C)C1=O |
| SMILES | CCCN1[C]2[CH][CH][CH][CH][C]2N(C1=O)CC(=O)OCC(=O)N1[C]2[CH][CH][CH][CH][C]2NC(=O)C1(C)C |
| Gibbs energy | -1515.72344 |
| Thermal correction to Energy | 0.543164 |
| Thermal correction to Enthalpy | 0.544108 |
| Thermal correction to Gibbs energy | 0.448523 |
