GENERAL INFO

Title: 000043540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 1 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: -894.075380598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0725 -3.0954 -2.0450 4.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0445 -85.6968 -77.8892 6.8499 5.3087 -2.1428

JOB |

Energies

Energy Value Units
SCF Done: -894.075384394 Eh
Zero-point correction 0.189300 Eh
Thermal correction to Energy 0.202723 Eh
Thermal correction to Enthalpy 0.203667 Eh
Thermal correction to Gibbs Free Energy 0.147883 Eh
Sum of electronic and zero-point Energies -893.886084 Eh
Sum of electronic and thermal Energies -893.872661 Eh
Sum of electronic and thermal Enthalpies -893.871717 Eh
Sum of electronic and thermal Free Energies -893.927502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9014 3.8230 0.4141 4.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5851 -84.0727 -77.6848 -10.0963 -1.6516 1.9108

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