GENERAL INFO

Title: 000227330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2OS
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: -969.013287089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1739 -1.7056 2.2303 2.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0807 -85.3310 -89.8884 -1.4078 -7.8104 3.5196

JOB |

Energies

Energy Value Units
SCF Done: -969.013263759 Eh
Zero-point correction 0.182504 Eh
Thermal correction to Energy 0.195440 Eh
Thermal correction to Enthalpy 0.196384 Eh
Thermal correction to Gibbs Free Energy 0.140817 Eh
Sum of electronic and zero-point Energies -968.830760 Eh
Sum of electronic and thermal Energies -968.817824 Eh
Sum of electronic and thermal Enthalpies -968.816879 Eh
Sum of electronic and thermal Free Energies -968.872447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5577 1.6762 2.1892 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0267 -84.2592 -90.5438 -1.7809 6.7346 -4.3985

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