GENERAL INFO

Title: 000206753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N2S
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -856.189517273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6355 -3.4267 0.0007 3.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5051 -59.7648 -77.0874 -3.7967 -0.0007 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -856.189520719 Eh
Zero-point correction 0.182233 Eh
Thermal correction to Energy 0.193152 Eh
Thermal correction to Enthalpy 0.194096 Eh
Thermal correction to Gibbs Free Energy 0.145274 Eh
Sum of electronic and zero-point Energies -856.007288 Eh
Sum of electronic and thermal Energies -855.996369 Eh
Sum of electronic and thermal Enthalpies -855.995425 Eh
Sum of electronic and thermal Free Energies -856.044247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0920 4.0347 0.0002 4.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5195 -59.1145 -77.0875 3.3636 0.0004 0.0016

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