GENERAL INFO

Title: 000041375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 8 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: -1836.27739544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3073 3.5364 0.2693 4.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5879 -173.5553 -170.2157 -10.3902 -17.8615 0.3891

JOB |

Energies

Energy Value Units
SCF Done: -1836.27745778 Eh
Zero-point correction 0.319390 Eh
Thermal correction to Energy 0.347903 Eh
Thermal correction to Enthalpy 0.348847 Eh
Thermal correction to Gibbs Free Energy 0.255333 Eh
Sum of electronic and zero-point Energies -1835.958068 Eh
Sum of electronic and thermal Energies -1835.929555 Eh
Sum of electronic and thermal Enthalpies -1835.928610 Eh
Sum of electronic and thermal Free Energies -1836.022125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7792 -2.7025 -2.7273 4.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5154 -172.8109 -165.6537 -0.2804 25.2341 -0.4571

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