GENERAL INFO

Title: 000263011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2OS
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: -854.854835712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7752 -7.2938 0.9710 7.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1671 -81.1559 -74.2495 -8.1547 1.6729 2.6141

JOB |

Energies

Energy Value Units
SCF Done: -854.854810433 Eh
Zero-point correction 0.162180 Eh
Thermal correction to Energy 0.174304 Eh
Thermal correction to Enthalpy 0.175248 Eh
Thermal correction to Gibbs Free Energy 0.123016 Eh
Sum of electronic and zero-point Energies -854.692630 Eh
Sum of electronic and thermal Energies -854.680507 Eh
Sum of electronic and thermal Enthalpies -854.679562 Eh
Sum of electronic and thermal Free Energies -854.731794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0473 -7.3243 0.0011 7.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0069 -85.4304 -73.7333 -9.1041 -0.0053 -0.0009

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