| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)NC(=O)NC(C)C)OC(=O)c1cc(nc2c1cnn2C(C)C)c3ccc4c(c3)OCCO4 |
| Molar mass | 495.21178 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.42295 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.567292 |
| InChI | InChI=1/C25H29N5O6/c1-13(2)27-25(33)29-23(31)15(5)36-24(32)17-11-19(28-22-18(17)12-26-30(22)14(3)4)16-6-7-20-21(10-16)35-9-8-34-20/h6-7,10-15H,8-9H2,1-5H3,(H2,27,29,31,33)/t15-/m1/s1/f/h27,29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1684.49543 |
| Input SMILES | CC(NC(=O)NC(=O)[C@H](OC(=O)c1cc(nc2c1cnn2C(C)C)c1ccc2c(c1)OCCO2)C)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H29N5O6/c1-13(2)27-25(33)29-23(31)15(5)36-24(32)17-11-19(28-22-18(17)12-26-30(22)14(3)4)16-6-7-20-21(10-16)35-9-8-34-20/h6-7,10-15H,8-9H2,1-5H3,(H2,27,29,31,33)/t15-/m1/s1 |
| Total Energy | -1684.462797 |
| Entropy | 3.490357D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1684.461852 |
| Standard InChI Key | InChIKey=GRYHUYLWNYCCIR-OAHLLOKOSA-N |
| Final Isomeric SMILES | CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)[C]1[CH][C]([N][C]2[C]1[CH][N]N2C(C)C)[C]3[CH][CH][C]4OCCO[C]4[CH]3 |
| SMILES | CC(NC(=O)NC(=O)[C@H](OC(=O)[C]1[CH][C]([N][C]2[C]1[CH][N][N]2C(C)C)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)C)C |
| Gibbs energy | -1684.565917 |
| Thermal correction to Energy | 0.599926 |
| Thermal correction to Enthalpy | 0.60087 |
| Thermal correction to Gibbs energy | 0.496805 |
