GENERAL INFO

Title: 000262722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2OS
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: -816.823199488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4094 4.9766 -0.1681 5.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9438 -76.3974 -67.3090 -8.7690 2.5175 -1.5260

JOB |

Energies

Energy Value Units
SCF Done: -816.823235085 Eh
Zero-point correction 0.157823 Eh
Thermal correction to Energy 0.168617 Eh
Thermal correction to Enthalpy 0.169561 Eh
Thermal correction to Gibbs Free Energy 0.121523 Eh
Sum of electronic and zero-point Energies -816.665412 Eh
Sum of electronic and thermal Energies -816.654618 Eh
Sum of electronic and thermal Enthalpies -816.653674 Eh
Sum of electronic and thermal Free Energies -816.701712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6861 -4.8411 0.7076 5.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1580 -79.7600 -66.9894 6.4648 -3.6479 -0.3542

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