GENERAL INFO

Title: 000067027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 2 O 4 S 1
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: -1191.86083221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2542 -3.4556 1.3381 3.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0579 -96.9499 -108.0983 2.8099 -8.8860 1.3656

JOB |

Energies

Energy Value Units
SCF Done: -1191.86085963 Eh
Zero-point correction 0.145135 Eh
Thermal correction to Energy 0.159818 Eh
Thermal correction to Enthalpy 0.160763 Eh
Thermal correction to Gibbs Free Energy 0.103475 Eh
Sum of electronic and zero-point Energies -1191.715725 Eh
Sum of electronic and thermal Energies -1191.701041 Eh
Sum of electronic and thermal Enthalpies -1191.700097 Eh
Sum of electronic and thermal Free Energies -1191.757385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3339 3.4578 1.3150 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7234 -95.9600 -108.7087 -1.5699 8.9017 0.1968

Report data Creative Commons License
This HTML file Creative Commons License