GENERAL INFO

Title: 000297896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2S
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: -891.421315690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1640 -0.0017 0.0002 2.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0996 -77.2494 -85.4892 0.0009 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -891.421315685 Eh
Zero-point correction 0.132572 Eh
Thermal correction to Energy 0.141744 Eh
Thermal correction to Enthalpy 0.142688 Eh
Thermal correction to Gibbs Free Energy 0.098069 Eh
Sum of electronic and zero-point Energies -891.288744 Eh
Sum of electronic and thermal Energies -891.279572 Eh
Sum of electronic and thermal Enthalpies -891.278628 Eh
Sum of electronic and thermal Free Energies -891.323247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1640 0.0000 0.0002 2.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9386 -77.2494 -85.4892 0.0000 0.0005 0.0001

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