GENERAL INFO

Title: 000125483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1248.24892258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4786 -1.2651 -2.7309 6.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8106 -122.9936 -109.9717 -15.3947 -6.6277 -3.4455

JOB |

Energies

Energy Value Units
SCF Done: -1248.24888196 Eh
Zero-point correction 0.180820 Eh
Thermal correction to Energy 0.198521 Eh
Thermal correction to Enthalpy 0.199466 Eh
Thermal correction to Gibbs Free Energy 0.132774 Eh
Sum of electronic and zero-point Energies -1248.068062 Eh
Sum of electronic and thermal Energies -1248.050361 Eh
Sum of electronic and thermal Enthalpies -1248.049416 Eh
Sum of electronic and thermal Free Energies -1248.116108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6680 -0.2058 -2.6277 6.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1238 -121.5086 -114.4150 -11.9651 -8.8723 -7.4261

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