GENERAL INFO

Title: 000047362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 6 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: -1453.67847720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4413 -0.4320 5.4749 5.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4920 -157.2471 -127.7377 0.4126 -5.1191 -2.5521

JOB |

Energies

Energy Value Units
SCF Done: -1453.67850257 Eh
Zero-point correction 0.204984 Eh
Thermal correction to Energy 0.225468 Eh
Thermal correction to Enthalpy 0.226412 Eh
Thermal correction to Gibbs Free Energy 0.153273 Eh
Sum of electronic and zero-point Energies -1453.473518 Eh
Sum of electronic and thermal Energies -1453.453035 Eh
Sum of electronic and thermal Enthalpies -1453.452090 Eh
Sum of electronic and thermal Free Energies -1453.525229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4246 0.0859 5.4954 5.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9936 -157.4644 -127.7215 0.1214 4.1974 0.2331

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