GENERAL INFO

Title: 000274315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169970
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: -854.834141555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2089 1.3598 -1.2366 8.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7217 -68.3327 -76.9008 -6.9574 -3.6041 2.5465

JOB |

Energies

Energy Value Units
SCF Done: -854.834112988 Eh
Zero-point correction 0.164713 Eh
Thermal correction to Energy 0.175836 Eh
Thermal correction to Enthalpy 0.176781 Eh
Thermal correction to Gibbs Free Energy 0.126884 Eh
Sum of electronic and zero-point Energies -854.669400 Eh
Sum of electronic and thermal Energies -854.658277 Eh
Sum of electronic and thermal Enthalpies -854.657332 Eh
Sum of electronic and thermal Free Energies -854.707229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0145 -2.3025 1.1108 8.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7634 -70.7132 -76.9986 9.4279 4.2580 1.9191

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