GENERAL INFO

Title: 000179109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 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: -1265.74954031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0264 2.4091 -0.9115 3.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4245 -122.4499 -114.5319 -4.7553 -2.7638 2.1768

JOB |

Energies

Energy Value Units
SCF Done: -1265.74953901 Eh
Zero-point correction 0.196134 Eh
Thermal correction to Energy 0.213959 Eh
Thermal correction to Enthalpy 0.214903 Eh
Thermal correction to Gibbs Free Energy 0.147592 Eh
Sum of electronic and zero-point Energies -1265.553405 Eh
Sum of electronic and thermal Energies -1265.535580 Eh
Sum of electronic and thermal Enthalpies -1265.534636 Eh
Sum of electronic and thermal Free Energies -1265.601947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0410 -2.3793 -0.9407 3.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7063 -122.8240 -114.5925 -5.4945 2.6543 -2.3959

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