GENERAL INFO

Title: 000256071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NS
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: -685.162278103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4648 -2.8510 0.4952 3.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9576 -51.8626 -56.4070 -3.5270 4.0432 1.1066

JOB |

Energies

Energy Value Units
SCF Done: -685.162271590 Eh
Zero-point correction 0.113265 Eh
Thermal correction to Energy 0.120897 Eh
Thermal correction to Enthalpy 0.121841 Eh
Thermal correction to Gibbs Free Energy 0.080137 Eh
Sum of electronic and zero-point Energies -685.049006 Eh
Sum of electronic and thermal Energies -685.041375 Eh
Sum of electronic and thermal Enthalpies -685.040430 Eh
Sum of electronic and thermal Free Energies -685.082134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4513 2.8767 0.4060 3.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1453 -52.0850 -55.7949 -2.2346 -3.8321 -0.5686

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