GENERAL INFO

Title: 000298680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2S
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: -777.287599267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0476 0.9822 -0.0010 1.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5577 -62.2818 -70.8257 0.7176 -0.0033 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -777.287631889 Eh
Zero-point correction 0.115175 Eh
Thermal correction to Energy 0.123268 Eh
Thermal correction to Enthalpy 0.124212 Eh
Thermal correction to Gibbs Free Energy 0.081164 Eh
Sum of electronic and zero-point Energies -777.172457 Eh
Sum of electronic and thermal Energies -777.164364 Eh
Sum of electronic and thermal Enthalpies -777.163419 Eh
Sum of electronic and thermal Free Energies -777.206468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1219 -0.8964 0.0010 1.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9736 -62.6540 -70.8259 0.4448 0.0027 0.0086

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