GENERAL INFO

Title: 000278755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN4OS
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: -1536.55525058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5523 -2.4743 -2.1111 4.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9433 -109.7160 -113.8549 11.1057 -2.1445 -2.4656

JOB |

Energies

Energy Value Units
SCF Done: -1536.55523844 Eh
Zero-point correction 0.156594 Eh
Thermal correction to Energy 0.172724 Eh
Thermal correction to Enthalpy 0.173668 Eh
Thermal correction to Gibbs Free Energy 0.111962 Eh
Sum of electronic and zero-point Energies -1536.398644 Eh
Sum of electronic and thermal Energies -1536.382514 Eh
Sum of electronic and thermal Enthalpies -1536.381570 Eh
Sum of electronic and thermal Free Energies -1536.443276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6282 -2.6926 1.7120 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3051 -109.1079 -110.9553 -9.3027 -4.1082 2.7709

Report data Creative Commons License
This HTML file Creative Commons License