GENERAL INFO

Title: 000236663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2S
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: -854.589109272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0982 -4.2364 0.0395 4.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9680 -86.9036 -80.5863 0.2233 2.8388 -0.7437

JOB |

Energies

Energy Value Units
SCF Done: -854.589118452 Eh
Zero-point correction 0.148385 Eh
Thermal correction to Energy 0.158626 Eh
Thermal correction to Enthalpy 0.159570 Eh
Thermal correction to Gibbs Free Energy 0.112027 Eh
Sum of electronic and zero-point Energies -854.440733 Eh
Sum of electronic and thermal Energies -854.430492 Eh
Sum of electronic and thermal Enthalpies -854.429548 Eh
Sum of electronic and thermal Free Energies -854.477091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7143 -4.0272 0.0074 4.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4602 -87.8592 -80.8622 -6.5844 -0.0160 0.0073

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