GENERAL INFO

Title: 000235095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5NO2S
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: -758.190274664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9315 1.5782 2.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9504 -56.4088 -52.3701 -0.0008 0.0007 1.8734

JOB |

Energies

Energy Value Units
SCF Done: -758.190274280 Eh
Zero-point correction 0.091197 Eh
Thermal correction to Energy 0.098592 Eh
Thermal correction to Enthalpy 0.099536 Eh
Thermal correction to Gibbs Free Energy 0.058655 Eh
Sum of electronic and zero-point Energies -758.099077 Eh
Sum of electronic and thermal Energies -758.091682 Eh
Sum of electronic and thermal Enthalpies -758.090738 Eh
Sum of electronic and thermal Free Energies -758.131620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8650 1.6563 2.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9506 -57.5629 -52.1428 0.0002 -0.0007 1.2992

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