GENERAL INFO

Title: 000292491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2S
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: -701.159528563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7442 2.6086 -0.1848 2.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7754 -57.4761 -56.4881 6.6405 -0.7518 0.2369

JOB |

Energies

Energy Value Units
SCF Done: -701.159547428 Eh
Zero-point correction 0.101870 Eh
Thermal correction to Energy 0.109675 Eh
Thermal correction to Enthalpy 0.110619 Eh
Thermal correction to Gibbs Free Energy 0.068914 Eh
Sum of electronic and zero-point Energies -701.057678 Eh
Sum of electronic and thermal Energies -701.049872 Eh
Sum of electronic and thermal Enthalpies -701.048928 Eh
Sum of electronic and thermal Free Energies -701.090633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6531 -2.6394 -0.0023 2.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7587 -57.5811 -56.4708 -8.0808 -0.0004 -0.0034

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