GENERAL INFO

Title: 000215109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O4S
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: -1135.34265601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9509 2.0533 -2.4203 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6077 -104.6649 -98.6221 18.2548 13.7644 0.6519

JOB |

Energies

Energy Value Units
SCF Done: -1135.34260392 Eh
Zero-point correction 0.188064 Eh
Thermal correction to Energy 0.204764 Eh
Thermal correction to Enthalpy 0.205708 Eh
Thermal correction to Gibbs Free Energy 0.140777 Eh
Sum of electronic and zero-point Energies -1135.154540 Eh
Sum of electronic and thermal Energies -1135.137840 Eh
Sum of electronic and thermal Enthalpies -1135.136896 Eh
Sum of electronic and thermal Free Energies -1135.201827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9447 1.5262 2.7872 3.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2729 -91.5496 -98.8436 -16.3735 4.4629 -5.7136

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