| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(C(=O)N(C(=O)N1)CC(=O)N(C)c2c(n(c(=O)[nH]c2=O)Cc3ccccc3)N)C4CC4 |
| Molar mass | 440.18082 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.10543 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.484804 |
| InChI | InChI=1/C21H24N6O5/c1-21(13-8-9-13)18(30)27(20(32)24-21)11-14(28)25(2)15-16(22)26(19(31)23-17(15)29)10-12-6-4-3-5-7-12/h3-7,13H,8-11,22H2,1-2H3,(H,24,32)(H,23,29,31)/t21-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1509.82667 |
| Input SMILES | O=C1N[C@](C(=O)N1CC(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C)(C)C1CC1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C21H24N6O5/c1-21(13-8-9-13)18(30)27(20(32)24-21)11-14(28)25(2)15-16(22)26(19(31)23-17(15)29)10-12-6-4-3-5-7-12/h3-7,13H,8-11,22H2,1-2H3,(H,24,32)(H,23,29,31)/t21-/m1/s1 |
| Total Energy | -1509.798787 |
| Entropy | 3.048331D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1509.797842 |
| Standard InChI Key | InChIKey=ARLPIZHWDGQBKH-OAQYLSRUSA-N |
| Final Isomeric SMILES | CN([C]1[C](N)N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)NC1=O)C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O |
| SMILES | O=C1N[C@](C(=O)N1CC(=O)N([C]1[C]([NH2])N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C)(C)C1CC1 |
| Gibbs energy | -1509.888728 |
| Thermal correction to Energy | 0.512687 |
| Thermal correction to Enthalpy | 0.513631 |
| Thermal correction to Gibbs energy | 0.422746 |
