GENERAL INFO

Title: 000052957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 O 4 S 2
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: -1642.73284503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3684 3.9049 1.2082 6.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8291 -121.8660 -136.6796 -17.4999 -3.0849 -2.1570

JOB |

Energies

Energy Value Units
SCF Done: -1642.73283664 Eh
Zero-point correction 0.198957 Eh
Thermal correction to Energy 0.219445 Eh
Thermal correction to Enthalpy 0.220389 Eh
Thermal correction to Gibbs Free Energy 0.145163 Eh
Sum of electronic and zero-point Energies -1642.533880 Eh
Sum of electronic and thermal Energies -1642.513392 Eh
Sum of electronic and thermal Enthalpies -1642.512448 Eh
Sum of electronic and thermal Free Energies -1642.587673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9266 0.6476 3.1591 6.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7372 -134.9707 -118.6641 -2.4253 20.4684 -5.7420

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