| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1c2ccc(cc2[C@]3(C1=O)c4c(n[nH]c4OC(=C3C(=O)OC)N)c5ccccc5)Br |
| Molar mass | 494.05897 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1944 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.420497 |
| InChI | InChI=1/C23H19BrN4O4/c1-3-28-15-10-9-13(24)11-14(15)23(22(28)30)16-18(12-7-5-4-6-8-12)26-27-20(16)32-19(25)17(23)21(29)31-2/h4-11H,3,25H2,1-2H3,(H,26,27)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -3968.758351 |
| Input SMILES | CCN1c2ccc(cc2[C@@]2(C1=O)C(=C(N)Oc1c2c(n[nH]1)c1ccccc1)C(=O)OC)Br |
| Number of orbitals | 533 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C23H19BrN4O4/c1-3-28-15-10-9-13(24)11-14(15)23(22(28)30)16-18(12-7-5-4-6-8-12)26-27-20(16)32-19(25)17(23)21(29)31-2/h4-11H,3,25H2,1-2H3,(H,26,27)/t23-/m0/s1 |
| Total Energy | -3968.731988 |
| Entropy | 2.892940D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3968.731043 |
| Standard InChI Key | InChIKey=DSGCKWIYVCADTP-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCN1[C]2[CH][CH][C](Br)[CH][C]2[C@@]3([C]4[C](N[N][C]4[C]5[CH][CH][CH][CH][CH]5)O[C](N)[C]3C(=O)OC)C1=O |
| SMILES | CCN1[C]2[CH][CH][C]([CH][C]2[C@@]2(C1=O)[C]([C]([NH2])O[C]1[C]2[C]([N][NH]1)[C]1[CH][CH][CH][CH][CH]1)C(=O)OC)Br |
| Gibbs energy | -3968.817296 |
| Thermal correction to Energy | 0.446861 |
| Thermal correction to Enthalpy | 0.447805 |
| Thermal correction to Gibbs energy | 0.361552 |
