GENERAL INFO

Title: 000148252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 3 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: -1283.99883241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4912 -5.0524 4.2613 7.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3074 -108.8906 -111.7856 -7.4618 -9.9706 -2.6387

JOB |

Energies

Energy Value Units
SCF Done: -1283.99887199 Eh
Zero-point correction 0.215500 Eh
Thermal correction to Energy 0.233736 Eh
Thermal correction to Enthalpy 0.234681 Eh
Thermal correction to Gibbs Free Energy 0.165018 Eh
Sum of electronic and zero-point Energies -1283.783372 Eh
Sum of electronic and thermal Energies -1283.765136 Eh
Sum of electronic and thermal Enthalpies -1283.764191 Eh
Sum of electronic and thermal Free Energies -1283.833854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2120 -5.4163 4.3675 7.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8298 -115.6002 -111.7285 -14.6834 -8.0858 -3.6880

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