GENERAL INFO

Title: 000215273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2OS
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: -932.131113930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0531 0.6915 0.8883 1.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0498 -81.4553 -89.3423 -2.3028 -2.8414 0.6942

JOB |

Energies

Energy Value Units
SCF Done: -932.131153603 Eh
Zero-point correction 0.197823 Eh
Thermal correction to Energy 0.210767 Eh
Thermal correction to Enthalpy 0.211712 Eh
Thermal correction to Gibbs Free Energy 0.156316 Eh
Sum of electronic and zero-point Energies -931.933331 Eh
Sum of electronic and thermal Energies -931.920386 Eh
Sum of electronic and thermal Enthalpies -931.919442 Eh
Sum of electronic and thermal Free Energies -931.974837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.3764 -1.0621 1.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0158 -82.1081 -88.6904 2.8781 -1.1227 -3.1458

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