GENERAL INFO

Title: 000143931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 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: -798.361320340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5605 2.5134 -0.2261 3.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8466 -61.1671 -67.6164 9.1449 0.1014 0.3644

JOB |

Energies

Energy Value Units
SCF Done: -798.361327695 Eh
Zero-point correction 0.123624 Eh
Thermal correction to Energy 0.133488 Eh
Thermal correction to Enthalpy 0.134432 Eh
Thermal correction to Gibbs Free Energy 0.087599 Eh
Sum of electronic and zero-point Energies -798.237703 Eh
Sum of electronic and thermal Energies -798.227840 Eh
Sum of electronic and thermal Enthalpies -798.226895 Eh
Sum of electronic and thermal Free Energies -798.273729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8711 3.0696 0.0079 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0503 -64.8731 -67.6405 -10.1201 0.0181 -0.0057

Report data Creative Commons License
This HTML file Creative Commons License