Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCOc1ccc2c(c1)sc(n2)n3c4c(c(n3)C)[C@H](CC(=O)N4)c5ccc(c(c5)OC)O |
Molar mass | 450.13618 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.59358 |
Number of basis functions | 528 |
Zero Point Vibrational Energy | 0.456193 |
InChI | InChI=1/C23H22N4O4S/c1-4-31-14-6-7-16-19(10-14)32-23(24-16)27-22-21(12(2)26-27)15(11-20(29)25-22)13-5-8-17(28)18(9-13)30-3/h5-10,15,28H,4,11H2,1-3H3,(H,25,29)/t15-/m1/s1/f/h25H |
Number of occupied orbitals | 118 |
Energy at 0K | -1798.077716 |
Input SMILES | CCOc1ccc2c(c1)sc(n2)n1nc(c2c1NC(=O)C[C@@H]2c1ccc(c(c1)OC)O)C |
Number of orbitals | 528 |
Number of virtual orbitals | 410 |
Standard InChI | InChI=1S/C23H22N4O4S/c1-4-31-14-6-7-16-19(10-14)32-23(24-16)27-22-21(12(2)26-27)15(11-20(29)25-22)13-5-8-17(28)18(9-13)30-3/h5-10,15,28H,4,11H2,1-3H3,(H,25,29)/t15-/m1/s1 |
Total Energy | -1798.050665 |
Entropy | 2.960892D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1798.04972 |
Standard InChI Key | InChIKey=YVINHZNYJKJZKB-OAHLLOKOSA-N |
Final Isomeric SMILES | CCO[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[N][C](C)[C]4[C]3NC(=O)C[C@@H]4[C]5[CH][CH][C](O)[C]([CH]5)OC |
SMILES | CCO[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)N1[N][C]([C]2[C]1NC(=O)C[C@@H]2[C]1[CH][CH][C]([C]([CH]1)OC)O)C |
Gibbs energy | -1798.137999 |
Thermal correction to Energy | 0.483245 |
Thermal correction to Enthalpy | 0.484189 |
Thermal correction to Gibbs energy | 0.395911 |