GENERAL INFO

Title: 000076254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -875.680914867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3600 -0.7777 0.0004 1.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1213 -77.8020 -80.7133 -7.6317 0.0011 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -875.680909863 Eh
Zero-point correction 0.158641 Eh
Thermal correction to Energy 0.169782 Eh
Thermal correction to Enthalpy 0.170726 Eh
Thermal correction to Gibbs Free Energy 0.121600 Eh
Sum of electronic and zero-point Energies -875.522268 Eh
Sum of electronic and thermal Energies -875.511128 Eh
Sum of electronic and thermal Enthalpies -875.510184 Eh
Sum of electronic and thermal Free Energies -875.559310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4026 0.6976 0.0004 1.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9252 -78.4140 -80.7127 -6.6257 -0.0002 0.0004

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