GENERAL INFO

Title: 000242779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NOS
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: -874.495675095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8629 2.6260 0.0157 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9815 -71.0068 -78.3889 -10.6825 0.6249 0.2661

JOB |

Energies

Energy Value Units
SCF Done: -874.495679941 Eh
Zero-point correction 0.135883 Eh
Thermal correction to Energy 0.147159 Eh
Thermal correction to Enthalpy 0.148103 Eh
Thermal correction to Gibbs Free Energy 0.096638 Eh
Sum of electronic and zero-point Energies -874.359797 Eh
Sum of electronic and thermal Energies -874.348521 Eh
Sum of electronic and thermal Enthalpies -874.347577 Eh
Sum of electronic and thermal Free Energies -874.399042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9060 -2.6115 0.0042 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7948 -71.4802 -78.3685 12.3111 -0.0211 0.0094

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