GENERAL INFO

Title: 000280572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O3S
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: -1211.30455753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8537 -4.1074 0.0313 5.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2410 -107.7971 -109.5126 -10.1570 -8.3323 -1.2569

JOB |

Energies

Energy Value Units
SCF Done: -1211.30453363 Eh
Zero-point correction 0.186658 Eh
Thermal correction to Energy 0.202690 Eh
Thermal correction to Enthalpy 0.203634 Eh
Thermal correction to Gibbs Free Energy 0.138431 Eh
Sum of electronic and zero-point Energies -1211.117876 Eh
Sum of electronic and thermal Energies -1211.101844 Eh
Sum of electronic and thermal Enthalpies -1211.100899 Eh
Sum of electronic and thermal Free Energies -1211.166103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2049 2.6442 -2.6545 5.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6180 -108.5603 -107.3688 -1.2139 11.3960 -1.1509

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