GENERAL INFO

Title: 000119070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 2 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: -834.271876380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4431 -0.4753 -0.1193 1.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6103 -70.4025 -67.2134 -2.9319 0.7115 -0.4429

JOB |

Energies

Energy Value Units
SCF Done: -834.271869316 Eh
Zero-point correction 0.098424 Eh
Thermal correction to Energy 0.106955 Eh
Thermal correction to Enthalpy 0.107899 Eh
Thermal correction to Gibbs Free Energy 0.064359 Eh
Sum of electronic and zero-point Energies -834.173446 Eh
Sum of electronic and thermal Energies -834.164914 Eh
Sum of electronic and thermal Enthalpies -834.163970 Eh
Sum of electronic and thermal Free Energies -834.207510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4744 -0.3854 0.0006 1.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6873 -69.7463 -67.2135 -3.7628 -0.0010 0.0032

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