| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@]1(CCN(C1)C(=O)NC)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4 |
| Molar mass | 388.21106 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.63822 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.51423 |
| InChI | InChI=1/C20H28N4O4/c1-3-20(6-7-23(13-20)19(26)21-2)24-10-8-22(9-11-24)18(25)15-4-5-16-17(12-15)28-14-27-16/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,21,26)/t20-/m1/s1/f/h21H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1290.396558 |
| Input SMILES | CNC(=O)N1CC[C@@](C1)(CC)N1CCN(CC1)C(=O)c1ccc2c(c1)OCO2 |
| Number of orbitals | 476 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C20H28N4O4/c1-3-20(6-7-23(13-20)19(26)21-2)24-10-8-22(9-11-24)18(25)15-4-5-16-17(12-15)28-14-27-16/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,21,26)/t20-/m1/s1 |
| Total Energy | -1290.371717 |
| Entropy | 2.797719D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1290.370773 |
| Standard InChI Key | InChIKey=GJZFYBFZUJTPMB-HXUWFJFHSA-N |
| Final Isomeric SMILES | CC[C@]1(CCN(C1)C(=O)NC)N2CCN(CC2)C(=O)[C]3[CH][CH][C]4OCO[C]4[CH]3 |
| SMILES | CNC(=O)N1CC[C@@](C1)(CC)[N@@]1CCN(CC1)C(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1290.454187 |
| Thermal correction to Energy | 0.539072 |
| Thermal correction to Enthalpy | 0.540016 |
| Thermal correction to Gibbs energy | 0.456602 |
