| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n(c(c1C#N)NC(=O)COC(=O)c2c(c3ccccc3[nH]2)Cl)c4ccccc4)C |
| Molar mass | 446.11457 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.39385 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.417791 |
| InChI | InChI=1/C24H19ClN4O3/c1-14-15(2)29(16-8-4-3-5-9-16)23(18(14)12-26)28-20(30)13-32-24(31)22-21(25)17-10-6-7-11-19(17)27-22/h3-11,27H,13H2,1-2H3,(H,28,30)/f/h28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1821.382662 |
| Input SMILES | N#Cc1c(NC(=O)COC(=O)c2[nH]c3c(c2Cl)cccc3)n(c(c1C)C)c1ccccc1 |
| Number of orbitals | 522 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C24H19ClN4O3/c1-14-15(2)29(16-8-4-3-5-9-16)23(18(14)12-26)28-20(30)13-32-24(31)22-21(25)17-10-6-7-11-19(17)27-22/h3-11,27H,13H2,1-2H3,(H,28,30) |
| Total Energy | -1821.354966 |
| Entropy | 3.112963D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1821.354022 |
| Standard InChI Key | InChIKey=CNFLBABOMPTUPC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(C)N([C]2[CH][CH][CH][CH][CH]2)[C](NC(=O)COC(=O)C3=C(Cl)[C]4[CH][CH][CH][CH][C]4N3)[C]1C#N |
| SMILES | N#C[C]1[C]([N](C(=[C]1C)C)[C]1[CH][CH][CH][CH][CH]1)NC(=O)COC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)N1)Cl |
| Gibbs energy | -1821.446835 |
| Thermal correction to Energy | 0.445487 |
| Thermal correction to Enthalpy | 0.446431 |
| Thermal correction to Gibbs energy | 0.353618 |
