GENERAL INFO

Title: 000106274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1362.84418384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0820 -5.1323 -1.7200 5.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5472 -107.8526 -127.8347 5.0084 -13.3348 -4.9692

JOB |

Energies

Energy Value Units
SCF Done: -1362.84418781 Eh
Zero-point correction 0.211785 Eh
Thermal correction to Energy 0.231436 Eh
Thermal correction to Enthalpy 0.232381 Eh
Thermal correction to Gibbs Free Energy 0.160645 Eh
Sum of electronic and zero-point Energies -1362.632403 Eh
Sum of electronic and thermal Energies -1362.612751 Eh
Sum of electronic and thermal Enthalpies -1362.611807 Eh
Sum of electronic and thermal Free Energies -1362.683543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8066 5.2939 1.9875 5.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2974 -106.9892 -128.4984 -5.9964 12.4235 -3.0496

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