GENERAL INFO

Title: 000065288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -760.307184197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3177 -1.9310 -0.0058 3.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1116 -65.1043 -60.8376 4.2391 0.0079 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -760.307203916 Eh
Zero-point correction 0.117851 Eh
Thermal correction to Energy 0.126942 Eh
Thermal correction to Enthalpy 0.127886 Eh
Thermal correction to Gibbs Free Energy 0.082353 Eh
Sum of electronic and zero-point Energies -760.189353 Eh
Sum of electronic and thermal Energies -760.180262 Eh
Sum of electronic and thermal Enthalpies -760.179317 Eh
Sum of electronic and thermal Free Energies -760.224851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1348 2.1315 -0.0013 3.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8784 -65.0903 -60.8374 2.6144 -0.0065 0.0004

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