GENERAL INFO

Title: 000066753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 3 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: -989.018307467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4155 2.8638 -2.0639 4.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5152 -81.9604 -88.1850 2.6694 -4.5303 -6.3464

JOB |

Energies

Energy Value Units
SCF Done: -989.018344376 Eh
Zero-point correction 0.175870 Eh
Thermal correction to Energy 0.190400 Eh
Thermal correction to Enthalpy 0.191344 Eh
Thermal correction to Gibbs Free Energy 0.133402 Eh
Sum of electronic and zero-point Energies -988.842474 Eh
Sum of electronic and thermal Energies -988.827944 Eh
Sum of electronic and thermal Enthalpies -988.827000 Eh
Sum of electronic and thermal Free Energies -988.884942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0184 2.4496 -1.4075 4.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5509 -77.1255 -90.4581 2.6999 -2.0989 -5.4711

Report data Creative Commons License
This HTML file Creative Commons License