GENERAL INFO

Title: 000162292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100267
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: -760.312511992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 2.6452 0.0000 2.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4406 -57.6984 -60.6193 2.1741 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -760.312510164 Eh
Zero-point correction 0.116955 Eh
Thermal correction to Energy 0.126375 Eh
Thermal correction to Enthalpy 0.127319 Eh
Thermal correction to Gibbs Free Energy 0.081848 Eh
Sum of electronic and zero-point Energies -760.195555 Eh
Sum of electronic and thermal Energies -760.186135 Eh
Sum of electronic and thermal Enthalpies -760.185191 Eh
Sum of electronic and thermal Free Energies -760.230662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6592 -2.5844 0.0000 2.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9326 -58.2915 -60.6198 -1.7465 0.0003 0.0004

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