GENERAL INFO

Title: 000059897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 2 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: -1158.34499115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0630 3.4143 -1.4453 3.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3009 -110.0191 -114.8358 -7.5828 5.0685 -2.6542

JOB |

Energies

Energy Value Units
SCF Done: -1158.34499261 Eh
Zero-point correction 0.202445 Eh
Thermal correction to Energy 0.218044 Eh
Thermal correction to Enthalpy 0.218988 Eh
Thermal correction to Gibbs Free Energy 0.157867 Eh
Sum of electronic and zero-point Energies -1158.142548 Eh
Sum of electronic and thermal Energies -1158.126949 Eh
Sum of electronic and thermal Enthalpies -1158.126004 Eh
Sum of electronic and thermal Free Energies -1158.187126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9719 3.7312 -0.0816 3.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3438 -107.5652 -116.0743 -8.7389 0.4504 -0.1365

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