GENERAL INFO

Title: 000149232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 3 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1558.59187824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6369 -3.1245 -7.3842 8.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3099 -144.7308 -164.4930 5.0994 37.3618 3.7147

JOB |

Energies

Energy Value Units
SCF Done: -1558.59188760 Eh
Zero-point correction 0.326847 Eh
Thermal correction to Energy 0.351384 Eh
Thermal correction to Enthalpy 0.352328 Eh
Thermal correction to Gibbs Free Energy 0.270167 Eh
Sum of electronic and zero-point Energies -1558.265040 Eh
Sum of electronic and thermal Energies -1558.240503 Eh
Sum of electronic and thermal Enthalpies -1558.239559 Eh
Sum of electronic and thermal Free Energies -1558.321720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1517 -4.6708 6.2843 8.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7958 -141.2062 -167.2637 -3.6532 32.4024 -2.5162

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