GENERAL INFO

Title: 000240619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2OS
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: -967.828461952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7545 1.9343 -1.2455 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6940 -89.0319 -92.7797 11.4897 -5.4426 -1.9248

JOB |

Energies

Energy Value Units
SCF Done: -967.828463035 Eh
Zero-point correction 0.159699 Eh
Thermal correction to Energy 0.171511 Eh
Thermal correction to Enthalpy 0.172455 Eh
Thermal correction to Gibbs Free Energy 0.119579 Eh
Sum of electronic and zero-point Energies -967.668764 Eh
Sum of electronic and thermal Energies -967.656952 Eh
Sum of electronic and thermal Enthalpies -967.656008 Eh
Sum of electronic and thermal Free Energies -967.708884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8583 2.1211 0.0406 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3151 -85.4310 -93.5642 -11.5242 -0.1632 -0.1581

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